(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride

C11H14Cl2FN — CID 171219703

IUPAC(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1c(F)cccc1Cl.Cl
InChIInChI=1S/C11H13ClFN.ClH/c1-7(2)6-10(14)11-8(12)4-3-5-9(11)13;/h3-5,10H,1,6,14H2,2H3;1H/t10-;/m0./s1
InChIKeyYZVLJYUGGUUVIO-PPHPATTJSA-N
MW250.14 g/mol
LogP3.87
Rot. Bonds3

About (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171219703) has the molecular formula C11H14Cl2FN and a molecular weight of 250.14 g/mol. Its IUPAC name is (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171219703
Molecular FormulaC11H14Cl2FN
Molecular Weight250.14 g/mol
Exact Mass249.05
IUPAC Name(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1c(F)cccc1Cl.Cl
InChIInChI=1S/C11H13ClFN.ClH/c1-7(2)6-10(14)11-8(12)4-3-5-9(11)13;/h3-5,10H,1,6,14H2,2H3;1H/t10-;/m0./s1
InChIKeyYZVLJYUGGUUVIO-PPHPATTJSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
CID 131465907
(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131307023
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
(1S)-1-(2-chloro-6-fluorophenyl)-2-fluoroethanamine
CID 124707714
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171219710
(1R)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171200162
(4R)-4-amino-4-(2-chloro-6-fluorophenyl)butan-1-ol;hydrochloride
CID 171200181
(1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171219678
(1S)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine
CID 131585694
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
1-(2-chloro-6-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616201

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171219703) is (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1c(F)cccc1Cl.Cl.
What is the InChIKey of (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is YZVLJYUGGUUVIO-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13ClFN.ClH/c1-7(2)6-10(14)11-8(12)4-3-5-9(11)13;/h3-5,10H,1,6,14H2,2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 250.14 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171219703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).